(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol

C29H36N8O5 — CID 139496369

IUPAC(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
SMILESOC1O[C@H](Cn2cc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H36N8O5/c38-26-25(42-29(41)28(40)27(26)39)20-37-19-24(33-34-37)18-36(17-23-9-3-6-12-32-23)14-13-35(15-21-7-1-4-10-30-21)16-22-8-2-5-11-31-22/h1-12,19,25-29,38-41H,13-18,20H2/t25-,26+,27+,28-,29?/m1/s1
InChIKeyZSBVYWROHDFQRZ-LILSDYQESA-N
MW576.66 g/mol
LogP-0.03
Rot. Bonds13

About (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol

(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol (PubChem CID 139496369) has the molecular formula C29H36N8O5 and a molecular weight of 576.66 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
PubChem CID139496369
Molecular FormulaC29H36N8O5
Molecular Weight576.66 g/mol
Exact Mass576.28
IUPAC Name(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
SMILESOC1O[C@H](Cn2cc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H36N8O5/c38-26-25(42-29(41)28(40)27(26)39)20-37-19-24(33-34-37)18-36(17-23-9-3-6-12-32-23)14-13-35(15-21-7-1-4-10-30-21)16-22-8-2-5-11-31-22/h1-12,19,25-29,38-41H,13-18,20H2/t25-,26+,27+,28-,29?/m1/s1
InChIKeyZSBVYWROHDFQRZ-LILSDYQESA-N
XLogP-0.03
TPSA166.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol with MolForge

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Related Compounds

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-pyridin-3-yltriazol-1-yl)oxane-3,4,5-triol
CID 57393888
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 57393889
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[2-(1-pyridin-4-yltriazol-4-yl)ethoxy]oxane-3,4,5-triol
CID 57395615
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-2-yltriazol-1-yl)oxane-3,4,5-triol
CID 46885335
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-pyridin-3-yltriazol-1-yl)oxane-3,4,5-triol
CID 46885373
(2R,3R,4S,5R,6R)-2-methoxy-6-[(4-pyridin-2-yltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 46885868
(2R,3R,4S,5R,6R)-2-methoxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 46885908
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[[4-[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]triazol-1-yl]methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 155532928
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
CID 133053955
(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
CID 133053958
Methyl 2-deoxy-2-(4-(pyridine-3-yl))-1,2,3-triazol-1-yl)-alpha-D-mannopyranoside
CID 156620421
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]oxane-3,4,5-triol
CID 102277499

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol (CID 139496369) is (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol is OC1O[C@H](Cn2cc(CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)nn2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
The InChIKey is ZSBVYWROHDFQRZ-LILSDYQESA-N. The full InChI is InChI=1S/C29H36N8O5/c38-26-25(42-29(41)28(40)27(26)39)20-37-19-24(33-34-37)18-36(17-23-9-3-6-12-32-23)14-13-35(15-21-7-1-4-10-30-21)16-22-8-2-5-11-31-22/h1-12,19,25-29,38-41H,13-18,20H2/t25-,26+,27+,28-,29?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol?
(3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol has a molecular weight of 576.66 g/mol, XLogP of -0.03, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-[[4-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]methyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 139496369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).